标题
Modeling loop backbone flexibility in receptor-ligand docking simulations
作者
关键词
-
出版物
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 33, Issue 31, Pages 2504-2515
出版商
Wiley
发表日期
2012-08-09
DOI
10.1002/jcc.23087
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- Efficient Incorporation of Protein Flexibility and Dynamics into Molecular Docking Simulations
- (2011) Markus A. Lill BIOCHEMISTRY
- Efficient inclusion of receptor flexibility in grid-based protein-ligand docking*
- (2011) Simon Leis et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Fast Calculations of Electrostatic Solvation Free Energy from Reconstructed Solvent Density Using Proximal Radial Distribution Functions
- (2011) Bin Lin et al. Journal of Physical Chemistry Letters
- Receptor flexibility in small-molecule docking calculations
- (2011) Daria B. Kokh et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Towards Accurate Free Energy Calculations in Ligand Protein-Binding Studies
- (2010) Thomas Steinbrecher et al. CURRENT MEDICINAL CHEMISTRY
- Can we trust docking results? Evaluation of seven commonly used programs on PDBbind database
- (2010) Dariusz Plewczynski et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- 2009 FDA drug approvals
- (2010) Bethan Hughes NATURE REVIEWS DRUG DISCOVERY
- Millisecond timescale fluctuations in dihydrofolate reductase are exquisitely sensitive to the bound ligands
- (2010) D. D. Boehr et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Flexibility and inhibitor binding in cdc25 phosphatases
- (2010) Guilherme Menegon Arantes PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
- Induced fit, conformational selection and independent dynamic segments: an extended view of binding events
- (2010) Peter Csermely et al. TRENDS IN BIOCHEMICAL SCIENCES
- Conformational Transitions upon Ligand Binding: Holo-Structure Prediction from Apo Conformations
- (2010) Daniel Seeliger et al. PLoS Computational Biology
- Managing protein flexibility in docking and its applications
- (2009) Chandrika B-Rao et al. DRUG DISCOVERY TODAY
- Consistent Improvement of Cross-Docking Results Using Binding Site Ensembles Generated with Elastic Network Normal Modes
- (2009) Manuel Rueda et al. Journal of Chemical Information and Modeling
- An Evaluation of Explicit Receptor Flexibility in Molecular Docking Using Molecular Dynamics and Torsion Angle Molecular Dynamics
- (2009) Roger S. Armen et al. Journal of Chemical Theory and Computation
- Selectively Nonselective Kinase Inhibition: Striking the Right Balance
- (2009) Richard Morphy JOURNAL OF MEDICINAL CHEMISTRY
- Three amino acids in the D2dopamine receptor regulate selective ligand function and affinity
- (2009) David F. Cummings et al. JOURNAL OF NEUROCHEMISTRY
- The role of dynamic conformational ensembles in biomolecular recognition
- (2009) David D Boehr et al. Nature Chemical Biology
- Sub-angstrom accuracy in protein loop reconstruction by robotics-inspired conformational sampling
- (2009) Daniel J Mandell et al. NATURE METHODS
- Conformational selection or induced fit: A flux description of reaction mechanism
- (2009) G. G. Hammes et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- DynaDock: A new molecular dynamics-based algorithm for protein-peptide docking including receptor flexibility
- (2009) Iris Antes PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
- Prediction of Protein Loop Conformations Using the AGBNP Implicit Solvent Model and Torsion Angle Sampling
- (2008) Anthony K. Felts et al. Journal of Chemical Theory and Computation
- Assessment of programs for ligand binding affinity prediction
- (2008) Ryangguk Kim et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- A new method for ligand docking to flexible receptors by dual alanine scanning and refinement (SCARE)
- (2008) Giovanni Bottegoni et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Flexible Side Chain Models Improve Enrichment Rates in In Silico Screening
- (2008) Daria B. Kokh et al. JOURNAL OF MEDICINAL CHEMISTRY
- Protein−Ligand Docking Accounting for Receptor Side Chain and Global Flexibility in Normal Modes: Evaluation on Kinase Inhibitor Cross Docking
- (2008) Andreas May et al. JOURNAL OF MEDICINAL CHEMISTRY
- Conformer Selection and Induced Fit in Flexible Backbone Protein–Protein Docking Using Computational and NMR Ensembles
- (2008) Sidhartha Chaudhury et al. JOURNAL OF MOLECULAR BIOLOGY
- RosettaLigand Docking with Full Ligand and Receptor Flexibility
- (2008) Ian W. Davis et al. JOURNAL OF MOLECULAR BIOLOGY
- A conserved protonation-dependent switch controls drug binding in the Abl kinase
- (2008) Y. Shan et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Selected-fit versus induced-fit protein binding: Kinetic differences and mutational analysis
- (2008) Thomas R. Weikl et al. PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
- Toward better refinement of comparative models: Predicting loops in inexact environments
- (2008) Benjamin D. Sellers et al. PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
- Modeling and Selection of Flexible Proteins for Structure-Based Drug Design: Backbone and Side Chain Movements in p38 MAPK
- (2007) Jyothi Subramanian et al. ChemMedChem
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started